[2-(N-benzylanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate

C23H22N2O4S — CID 55484254

IUPAC[2-(N-benzylanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate
SMILESCC(NC(=O)c1cccs1)C(=O)OCC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N2O4S/c1-17(24-22(27)20-13-8-14-30-20)23(28)29-16-21(26)25(19-11-6-3-7-12-19)15-18-9-4-2-5-10-18/h2-14,17H,15-16H2,1H3,(H,24,27)
InChIKeyKHEMFFGRHDCPPP-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.64
Rot. Bonds8

About [2-(N-benzylanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate

[2-(N-benzylanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate (PubChem CID 55484254) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is [2-(N-benzylanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-(N-benzylanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate
PubChem CID55484254
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name[2-(N-benzylanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate
SMILESCC(NC(=O)c1cccs1)C(=O)OCC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N2O4S/c1-17(24-22(27)20-13-8-14-30-20)23(28)29-16-21(26)25(19-11-6-3-7-12-19)15-18-9-4-2-5-10-18/h2-14,17H,15-16H2,1H3,(H,24,27)
InChIKeyKHEMFFGRHDCPPP-UHFFFAOYSA-N
XLogP3.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (2R)-2-(thiophene-2-carbonylamino)propanoate
CID 97003900
N-[3-(N-benzylanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 51183578
(2-benzamido-2-oxoethyl) 2-(thiophene-2-carbonylamino)propanoate
CID 55484589
[2-(N-benzylanilino)-2-oxoethyl] 3-benzamidobutanoate
CID 55481805
methyl 2-(thiophene-2-carbonylamino)propanoate
CID 531387
prop-2-enyl (2S)-2-(thiophene-2-carbonylamino)propanoate
CID 97003904
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484501
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484333
[4-(phenylcarbamoyl)phenyl]methyl 2-(thiophene-2-carbonylamino)propanoate
CID 55484686
N-benzyl-N-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]thiophene-2-carboxamide
CID 46056426
[(2S)-4-methylpentan-2-yl] (2R)-2-(thiophene-2-carbonylamino)propanoate
CID 95572910
nonyl 2-(thiophene-2-carbonylamino)propanoate
CID 6422194

Frequently Asked Questions

What is the IUPAC name of [2-(N-benzylanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of [2-(N-benzylanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate (CID 55484254) is [2-(N-benzylanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for [2-(N-benzylanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for [2-(N-benzylanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate is CC(NC(=O)c1cccs1)C(=O)OCC(=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of [2-(N-benzylanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is KHEMFFGRHDCPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-17(24-22(27)20-13-8-14-30-20)23(28)29-16-21(26)25(19-11-6-3-7-12-19)15-18-9-4-2-5-10-18/h2-14,17H,15-16H2,1H3,(H,24,27).
What are the key properties of [2-(N-benzylanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate?
[2-(N-benzylanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 422.51 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-benzylanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 55484254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).